1-(1-methyl-1H-pyrazole-3-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 445244
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(=O)N(Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccc2c(c1)cccc2)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C21H22N4O2/c1-23-10-8-19(22-23)21(27)24-11-9-20(26)25(13-12-24)15-16-6-7-17-4-2-3-5-18(17)14-16/h2-8,10,14H,9,11-13,15H2,1H3
• InChIKey: FBMCFVHOOXJEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-3-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-methylpyrazole-3-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-4-(2-naphthylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9827777
• LogD (pH = 7.4): 1.9827791
• Log P: 1.9827791
• 摩尔折射率: 114.9546 cm^3
• 极化性: 40.360786 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.04
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3