1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N,N-bis(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 336751
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC=C)CC=C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCCN(CC1)C)CC=C
• InChI: InChI=1S/C22H35N5O/c1-5-11-25(12-6-2)18-9-10-20-19(17-18)21(23-27(20)7-3)22(28)26-14-8-13-24(4)15-16-26/h5-6,18H,1-2,7-17H2,3-4H3
• InChIKey: DKHZOKOBSLPSLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N,N-bis(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N,N-bis(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N-diallyl-1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.451161
• LogD (pH = 7.4): 1.0218716
• Log P: 2.3497114
• 摩尔折射率: 128.3607 cm^3
• 极化性: 44.002815 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.65
• LOG S: -1.46
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6