3-[2-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)propyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 316936
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(NCc1n[nH]c2c1CCC2)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N5O/c1-12(19-9-17-13-6-4-8-16(13)21-22-17)10-23-11-20-15-7-3-2-5-14(15)18(23)24/h2-3,5,7,11-12,19H,4,6,8-10H2,1H3,(H,21,22)
• InChIKey: RQZQEFZBAGHOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)propyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)propyl]quinazolin-4-one
• 别名: 3-{2-[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]propyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.418375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38557756
• LogD (pH = 7.4): 1.328103
• Log P: 1.8824977
• 摩尔折射率: 95.6298 cm^3
• 极化性: 34.912155 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.23
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5