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

• ChemBase编号: 776486
• 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)CCC(C2)NCC=C)C(=O)N(Cc1occc1)C
• Canonical SMILES: C=CCNC1CCc2c(C1)c(nn2CC)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C19H26N4O2/c1-4-10-20-14-8-9-17-16(12-14)18(21-23(17)5-2)19(24)22(3)13-15-7-6-11-25-15/h4,6-7,11,14,20H,1,5,8-10,12-13H2,2-3H3
• InChIKey: NBJURGKWPPLQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[(prop-2-en-1-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-(prop-2-en-1-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(allylamino)-1-ethyl-N-(2-furylmethyl)-N-methyl-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: 1
• LogD (pH = 5.5): -0.95698255
• LogD (pH = 7.4): 0.45953393
• Log P: 2.113054
• 摩尔折射率: 109.9913 cm^3
• 极化性: 37.01485 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.53
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6