N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 669172
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H21N5O3/c22-14(6-8-21-9-7-15(23)18-16(21)24)17-10-13-11-4-2-1-3-5-12(11)19-20-13/h7,9H,1-6,8,10H2,(H,17,22)(H,19,20)(H,18,23,24)
• InChIKey: LXRITLPRPUPVKU-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}-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762011
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.27102357
• LogD (pH = 7.4): 0.26929727
• Log P: 0.2711601
• 摩尔折射率: 88.2614 cm^3
• 极化性: 32.927593 Å^3
• 极化表面积: 107.19 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: 3
• Log P: -0.02
• LOG S: -2.91
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5