1-benzyl-5-[(furan-2-ylmethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 848592
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)N(Cc1occc1)C)C(=O)N(C)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)Cc1ccco1
• InChI: InChI=1S/C23H28N4O2/c1-25(2)23(28)22-20-14-18(26(3)16-19-10-7-13-29-19)11-12-21(20)27(24-22)15-17-8-5-4-6-9-17/h4-10,13,18H,11-12,14-16H2,1-3H3
• InChIKey: TZZJZQSGRVBNOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23743549
• LogD (pH = 7.4): 1.9843599
• Log P: 3.1325173
• 摩尔折射率: 125.9873 cm^3
• 极化性: 43.160007 Å^3
• 极化表面积: 54.51 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: 1.88
• LOG S: -3.89
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6