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

• ChemBase编号: 825832
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnc(cc2)N)CC1)CN1CCCC1)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H27N7O/c1-24-17(13-25-8-2-3-9-25)22-23-18(24)14-6-10-26(11-7-14)19(27)15-4-5-16(20)21-12-15/h4-5,12,14H,2-3,6-11,13H2,1H3,(H2,20,21)
• InChIKey: DFULXDXDVIUYFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.938272
• LogD (pH = 7.4): -0.37783274
• Log P: -0.22302063
• 摩尔折射率: 107.5021 cm^3
• 极化性: 39.19276 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4