1-benzyl-N,N-dimethyl-5-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 860697
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N(Cc1nc(cs1)C)C)C(=O)N(C)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)Cc1scc(n1)C
• InChI: InChI=1S/C23H29N5OS/c1-16-15-30-21(24-16)14-27(4)18-10-11-20-19(12-18)22(23(29)26(2)3)25-28(20)13-17-8-6-5-7-9-17/h5-9,15,18H,10-14H2,1-4H3
• InChIKey: CEPFBDAFXBPYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86151826
• LogD (pH = 7.4): 2.53132
• Log P: 2.9356
• 摩尔折射率: 132.7233 cm^3
• 极化性: 45.833496 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -4.49
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6