N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 744011
• 分子式: C14H19ClN6O
• 平均质量: 322.79326
• 单一同位素质量: 322.13088694
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C1c2nc[nH]c2CCN1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H19ClN6O/c1-8-11(15)9(2)21(20-8)6-5-17-14(22)13-12-10(3-4-16-13)18-7-19-12/h7,13,16H,3-6H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: TWTLTEBXGXARFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.86855
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.438564
• LogD (pH = 7.4): -0.29860058
• Log P: -0.19860674
• 摩尔折射率: 95.2735 cm^3
• 极化性: 32.008675 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.58
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4