4-chloro-1-methyl-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-indazole

• ChemBase编号: 615885
• 分子式: C18H23ClN6
• 平均质量: 358.86842
• 单一同位素质量: 358.16727245
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H23ClN6/c1-23-12-20-21-17(23)10-13-6-8-25(9-7-13)11-15-18-14(19)4-3-5-16(18)24(2)22-15/h3-5,12-13H,6-11H2,1-2H3
• InChIKey: WMSUOXHCIQALIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)indazole
• 别名: 4-chloro-1-methyl-3-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1339973
• LogD (pH = 7.4): 1.4660543
• Log P: 1.7730199
• 摩尔折射率: 112.9941 cm^3
• 极化性: 39.17544 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 1.88
• LOG S: -2.41
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4