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

• ChemBase编号: 710526
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2cc(ncc2)N)CCC1)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H27N7O/c1-24-17(13-25-8-2-3-9-25)22-23-18(24)15-5-4-10-26(12-15)19(27)14-6-7-21-16(20)11-14/h6-7,11,15H,2-5,8-10,12-13H2,1H3,(H2,20,21)
• InChIKey: JNBMMXJZRPSBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: 4-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: 4-({3-[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): -1.7176628
• LogD (pH = 7.4): -0.22040303
• Log P: -0.067113176
• 摩尔折射率: 107.3481 cm^3
• 极化性: 39.193035 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: 0.02
• LOG S: -3.22
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4