methyl 4-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 566735
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc2c1CCCCC2)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1c2CCCCCc2nc(c1C#N)N
• InChI: InChI=1S/C16H17N5O2/c1-23-16(22)14-11(8-19-21-14)13-9-5-3-2-4-6-12(9)20-15(18)10(13)7-17/h8H,2-6H2,1H3,(H2,18,20)(H,19,21)
• InChIKey: SEJTUAAWLQEHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-(2-amino-3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.20022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2851958
• LogD (pH = 7.4): 2.2879505
• Log P: 2.2886767
• 摩尔折射率: 86.7729 cm^3
• 极化性: 32.93285 Å^3
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.18
• 极化表面积: 117.68 Å^2
• 可自由旋转的化学键: 3