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

• ChemBase编号: 759082
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CC1CC1
• InChI: InChI=1S/C25H29N5O3/c1-33-23(31)9-12-27-25(32)24-20-16-29(13-10-22(20)30(28-24)14-17-6-7-17)15-18-8-11-26-21-5-3-2-4-19(18)21/h2-5,8,11,17H,6-7,9-10,12-16H2,1H3,(H,27,32)
• InChIKey: OCHYMEJZCJHHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(4-quinolinylmethyl)-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: 14.10705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07017475
• LogD (pH = 7.4): 1.7065299
• Log P: 2.0574527
• 摩尔折射率: 136.4337 cm^3
• 极化性: 48.9506 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.34
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8