3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-3-methylurea

• ChemBase编号: 706820
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(NC(=O)N(Cc2n[nH]c3c2CCCCC3)C)n(ncc1)CC1CC1
• Canonical SMILES: CN(C(=O)Nc1ccnn1CC1CC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H26N6O/c1-23(12-16-14-5-3-2-4-6-15(14)21-22-16)18(25)20-17-9-10-19-24(17)11-13-7-8-13/h9-10,13H,2-8,11-12H2,1H3,(H,20,25)(H,21,22)
• InChIKey: HQVJZFUYGCRVEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.225312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3933587
• LogD (pH = 7.4): 2.3935337
• Log P: 2.3935366
• 摩尔折射率: 109.3823 cm^3
• 极化性: 36.29248 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.92
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5