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

• ChemBase编号: 861491
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1occc1)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccco1)C)C(=O)N(C)C
• InChI: InChI=1S/C19H26N4O2/c1-5-10-23-17-9-8-14(22(4)13-15-7-6-11-25-15)12-16(17)18(20-23)19(24)21(2)3/h5-7,11,14H,1,8-10,12-13H2,2-4H3
• InChIKey: WPHFVBJFFXHFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(furan-2-ylmethyl)(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(furan-2-ylmethyl)(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-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): -0.7561202
• LogD (pH = 7.4): 0.9907274
• Log P: 2.1392941
• 摩尔折射率: 110.5374 cm^3
• 极化性: 37.09367 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: 1.09
• LOG S: -2.87
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6