3-[2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)propyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 417793
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(NCc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)cccc2)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H25N5O/c1-14(12-25-13-22-17-9-6-5-8-16(17)20(25)26)21-11-19-15-7-3-2-4-10-18(15)23-24-19/h5-6,8-9,13-14,21H,2-4,7,10-12H2,1H3,(H,23,24)
• InChIKey: YECXXQYQXJLEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)propyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}amino)propyl]quinazolin-4-one
• 别名: 3-{2-[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)amino]propyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.4237385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5033359
• LogD (pH = 7.4): 2.2170591
• Log P: 2.771635
• 摩尔折射率: 104.8318 cm^3
• 极化性: 38.593113 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: 3.09
• LOG S: -4.4
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5