3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

• ChemBase编号: 419189
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Nc1n(C)nc2c1CCC2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H24N6O/c1-11-12-6-3-4-8-14(12)21-16(20-11)10-19-18(25)22-17-13-7-5-9-15(13)23-24(17)2/h3-10H2,1-2H3,(H2,19,22,25)
• InChIKey: KFRDGEDRPGALIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• IUPAC传统名: 3-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• 别名: N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N'-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.804443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2304711
• LogD (pH = 7.4): 2.2309582
• Log P: 2.2309647
• 摩尔折射率: 107.546 cm^3
• 极化性: 35.626522 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 2.87
• LOG S: -4.13
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3