3,3-dimethyl-1-[(3S,4R)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 568709
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)17-12-25(13-18(17)22-20(26)24(3)4)11-16-10-21-23-19(16)15-8-6-5-7-9-15/h5-10,14,17-18H,11-13H2,1-4H3,(H,21,23)(H,22,26)/t17-,18+/m0/s1
• InChIKey: HEFYNDSUIWIGRS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.422386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4920684
• LogD (pH = 7.4): 1.2075105
• Log P: 2.5466847
• 摩尔折射率: 105.0486 cm^3
• 极化性: 41.497677 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.24
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5