5-(4-chlorophenyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 488022
• 分子式: C19H21ClN6
• 平均质量: 368.86324
• 单一同位素质量: 368.15162238
• SMILES: c1(n[nH]c2c1CCCCC2)CN(c1nc(c2ccc(cc2)Cl)cnn1)C
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H21ClN6/c1-26(12-18-15-5-3-2-4-6-16(15)23-24-18)19-22-17(11-21-25-19)13-7-9-14(20)10-8-13/h7-11H,2-6,12H2,1H3,(H,23,24)
• InChIKey: VTRAECGKVUDBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-chlorophenyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,2,4-triazin-3-amine
• 别名: 5-(4-chlorophenyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 15.421275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2647552
• LogD (pH = 7.4): 4.264959
• Log P: 4.2649612
• 摩尔折射率: 106.4217 cm^3
• 极化性: 40.01507 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 4.17
• LOG S: -5.47
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4