N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 784211
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CN1CCN(CCC1)C)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H31N5O/c1-21-9-6-10-23(12-11-21)14-18(24)22(2)13-17-15-7-4-3-5-8-16(15)19-20-17/h3-14H2,1-2H3,(H,19,20)
• InChIKey: VWQNDZWYRLDTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.421306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0042083
• LogD (pH = 7.4): -0.26480508
• Log P: 0.9866871
• 摩尔折射率: 98.4963 cm^3
• 极化性: 37.40292 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.51
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4