3-chloro-5-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 720953
• 分子式: C18H20ClN7O
• 平均质量: 385.8507
• 单一同位素质量: 385.14178598
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cc(Cl)cnc2)CCC1)C
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H20ClN7O/c1-24-16(11-25-6-4-20-12-25)22-23-17(24)13-3-2-5-26(10-13)18(27)14-7-15(19)9-21-8-14/h4,6-9,12-13H,2-3,5,10-11H2,1H3
• InChIKey: LJHCVUHOICEBKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27166367
• LogD (pH = 7.4): 0.19317448
• Log P: 0.25388485
• 摩尔折射率: 103.5194 cm^3
• 极化性: 38.16282 Å^3
• 极化表面积: 81.73 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: 0
• Log P: -0.01
• LOG S: -3.31
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4