(1S,9S)-11-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 697320
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H24N4O2/c1-3-7-22-12-16(13(2)20-22)19(25)21-9-14-8-15(11-21)17-5-4-6-18(24)23(17)10-14/h4-6,12,14-15H,3,7-11H2,1-2H3
• InChIKey: XDEUIFACEOUZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-(3-methyl-1-propylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6226897
• LogD (pH = 7.4): 0.622822
• Log P: 0.62282366
• 摩尔折射率: 109.9322 cm^3
• 极化性: 35.99375 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.14
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3