N-(furan-2-ylmethyl)-N,1-dimethyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 862772
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCCC1)C)Cc1ccco1
• InChI: InChI=1S/C19H26N4O2/c1-21(13-15-6-5-11-25-15)19(24)18-16-12-14(23-9-3-4-10-23)7-8-17(16)22(2)20-18/h5-6,11,14H,3-4,7-10,12-13H2,1-2H3
• InChIKey: GXLCYWOLNDQZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-(1-pyrrolidinyl)-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): -1.2686881
• LogD (pH = 7.4): 0.40926778
• Log P: 1.8138417
• 摩尔折射率: 108.9157 cm^3
• 极化性: 36.535744 Å^3
• 极化表面积: 54.51 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: 1.28
• LOG S: -2.82
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4