methyl 3-{[5-(3-chlorothiophene-2-carbonyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase编号: 363818
• 分子式: C20H23ClN4O4S
• 平均质量: 450.93902
• 单一同位素质量: 450.11285392
• SMILES: c12c(nn(c1CCN(C(=O)c1c(ccs1)Cl)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1sccc1Cl)CC1CC1
• InChI: InChI=1S/C20H23ClN4O4S/c1-29-16(26)4-7-22-19(27)17-13-11-24(20(28)18-14(21)6-9-30-18)8-5-15(13)25(23-17)10-12-2-3-12/h6,9,12H,2-5,7-8,10-11H2,1H3,(H,22,27)
• InChIKey: ZUXUCNWACSYMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-(3-chlorothiophene-2-carbonyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[5-(3-chlorothiophene-2-carbonyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[5-[(3-chloro-2-thienyl)carbonyl]-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.990649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.773319
• LogD (pH = 7.4): 1.7733196
• Log P: 1.7733197
• 摩尔折射率: 124.5362 cm^3
• 极化性: 42.64791 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -6.23
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7