N-[(1R,3S)-3-{[3-(hydroxymethyl)phenyl]carbamoyl}cyclopentyl]imidazo[1,2-b]pyridazine-3-carboxamide

• ChemBase编号: 380754
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(n2c(nc1)cccn2)C(=O)N[C@H]1C[C@@H](C(=O)Nc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)NC(=O)[C@H]1CC[C@H](C1)NC(=O)c1cnc2n1nccc2
• InChI: InChI=1S/C20H21N5O3/c26-12-13-3-1-4-15(9-13)23-19(27)14-6-7-16(10-14)24-20(28)17-11-21-18-5-2-8-22-25(17)18/h1-5,8-9,11,14,16,26H,6-7,10,12H2,(H,23,27)(H,24,28)/t14-,16+/m0/s1
• InChIKey: YOTCLKNJFCVLCB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-{[3-(hydroxymethyl)phenyl]carbamoyl}cyclopentyl]imidazo[1,2-b]pyridazine-3-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-{[3-(hydroxymethyl)phenyl]carbamoyl}cyclopentyl]imidazo[1,2-b]pyridazine-3-carboxamide
• 别名: N-[(1R*,3S*)-3-({[3-(hydroxymethyl)phenyl]amino}carbonyl)cyclopentyl]imidazo[1,2-b]pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.792138
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8916197
• LogD (pH = 7.4): 0.8916876
• Log P: 0.8916886
• 摩尔折射率: 115.3725 cm^3
• 极化性: 38.83699 Å^3
• 极化表面积: 108.62 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: 5
• 质子供体: 3
• Log P: -0.26
• LOG S: -3.05
• 极化表面积: 108.62 Å^2
• 可自由旋转的化学键: 5