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

• ChemBase编号: 637016
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12c(nn(c1CCN(C2)CC1CC1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)CC1CC1)CC1CC1
• InChI: InChI=1S/C19H28N4O3/c1-26-17(24)6-8-20-19(25)18-15-12-22(10-13-2-3-13)9-7-16(15)23(21-18)11-14-4-5-14/h13-14H,2-12H2,1H3,(H,20,25)
• InChIKey: VYRPVMIGNHNKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1,5-bis(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1,5-bis(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1,5-bis(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: 14.107151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3271081
• LogD (pH = 7.4): 0.40509328
• Log P: 0.95590216
• 摩尔折射率: 109.8418 cm^3
• 极化性: 37.582863 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.21
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8