N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 861473
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c1(n(cnn1)C)CN(c1ncc(C(=O)N2CCC(Cn3nccc3)CC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1nncn1C)C)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H26N8O/c1-25(14-19-24-22-15-26(19)2)18-5-4-17(12-21-18)20(29)27-10-6-16(7-11-27)13-28-9-3-8-23-28/h3-5,8-9,12,15-16H,6-7,10-11,13-14H2,1-2H3
• InChIKey: CJPUXRFTJVGBHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-5-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.31662834
• LogD (pH = 7.4): 0.39569056
• Log P: 0.39680445
• 摩尔折射率: 124.7647 cm^3
• 极化性: 41.048264 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.26
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6